3-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]-6-isocyano-9-quinolin-2-ylcarbazole

C51H30N6 — CID 123833312

About 3-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]-6-isocyano-9-quinolin-2-ylcarbazole

3-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]-6-isocyano-9-quinolin-2-ylcarbazole (PubChem CID 123833312) has the molecular formula C51H30N6 and a molecular weight of 726.84 g/mol. Its IUPAC name is 3-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]-6-isocyano-9-quinolin-2-ylcarbazole.

Molecular Properties

• Compound Name: 3-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]-6-isocyano-9-quinolin-2-ylcarbazole
• PubChem CID: 123833312
• Molecular Formula: C51H30N6
• Molecular Weight: 726.84 g/mol
• Exact Mass: 726.25
• IUPAC Name: 3-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]-6-isocyano-9-quinolin-2-ylcarbazole
• SMILES: [C-]#[N+]c1ccc2c(c1)c1cc(-c3c4ccccc4c(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c4ccccc34)ccc1n2-c1ccc2ccccc2n1
• InChI: InChI=1S/C51H30N6/c1-52-36-26-28-45-42(31-36)41-30-35(24-27-44(41)57(45)46-29-25-32-14-8-13-23-43(32)53-46)47-37-19-9-11-21-39(37)48(40-22-12-10-20-38(40)47)51-55-49(33-15-4-2-5-16-33)54-50(56-51)34-17-6-3-7-18-34/h2-31H
• InChIKey: IYUNLCJHELAQBP-UHFFFAOYSA-N
• XLogP: 13.04
• TPSA: 60.85 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.84
LogP ≤ 5	13.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]-6-isocyano-9-quinolin-2-ylcarbazole?

The IUPAC name of 3-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]-6-isocyano-9-quinolin-2-ylcarbazole (CID 123833312) is 3-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]-6-isocyano-9-quinolin-2-ylcarbazole.

What is the SMILES notation for 3-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]-6-isocyano-9-quinolin-2-ylcarbazole?

The canonical SMILES for 3-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]-6-isocyano-9-quinolin-2-ylcarbazole is [C-]#[N+]c1ccc2c(c1)c1cc(-c3c4ccccc4c(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c4ccccc34)ccc1n2-c1ccc2ccccc2n1.

What is the InChIKey of 3-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]-6-isocyano-9-quinolin-2-ylcarbazole?

The InChIKey is IYUNLCJHELAQBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H30N6/c1-52-36-26-28-45-42(31-36)41-30-35(24-27-44(41)57(45)46-29-25-32-14-8-13-23-43(32)53-46)47-37-19-9-11-21-39(37)48(40-22-12-10-20-38(40)47)51-55-49(33-15-4-2-5-16-33)54-50(56-51)34-17-6-3-7-18-34/h2-31H.

What are the key properties of 3-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]-6-isocyano-9-quinolin-2-ylcarbazole?

3-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]-6-isocyano-9-quinolin-2-ylcarbazole has a molecular weight of 726.84 g/mol, XLogP of 13.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]-6-isocyano-9-quinolin-2-ylcarbazole is sourced from PubChem (CID 123833312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).